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CAS 2035090-53-8 Pyrido[1,2-a]indole, 10-(2-chloro-4-pyrimidinyl)-6,7,8,9-tetrahydro- molecular structure lightbox
CAS RN: 2035090-53-8

Pyrido[1,2-a]indole, 10-(2-chloro-4-pyrimidinyl)-6,7,8,9-tetrahydro-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251114 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2035090-53-8
  • Purity/Analytical Methods: >99.0%
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2035090-53-8 / 10-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole

Standard CAS: 2035090-53-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2035090-53-8
Multi CAS
No
Molecular Formula
C16H14ClN3
Molecular Weight
283.750000
Exact Mass
283.087625
SMILES
C1CCN2C(=C(C3=CC=CC=C32)C4=NC(=NC=C4)Cl)C1
InChI
InChI=1S/C16H14ClN3/c17-16-18-9-8-12(19-16)15-11-5-1-2-6-13(11)20-10-4-3-7-14(15)20/h1-2,5-6,8-9H,3-4,7,10H2
InChIKey
VGZVMXPGIADANZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
80.91
TPSA
30.71

LogP / Solubility

WLOGP
4.09
MLOGP
3.61
XLogP3
3.6
Consensus LogP
3.77
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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